GENERAL INFO

Title: /7 7_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475499
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H12BN4O4
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -970.090098562 Eh

Spin

S^2

S**2 before annihilation = 0.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0886 -5.5778 1.2078 13.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1119 -129.1033 -107.3588 2.6102 -4.4268 -11.9967

JOB |

Energies

Energy Value Units
SCF Done: -970.090098562 Eh
Zero-point correction 0.239028 Eh
Thermal correction to Energy 0.258564 Eh
Thermal correction to Enthalpy 0.259508 Eh
Thermal correction to Gibbs Free Energy 0.186150 Eh
Sum of electronic and zero-point Energies -969.851071 Eh
Sum of electronic and thermal Energies -969.831534 Eh
Sum of electronic and thermal Enthalpies -969.830590 Eh
Sum of electronic and thermal Free Energies -969.903949 Eh

Spin

S^2

S**2 before annihilation = 0.7585

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0886 -5.5778 1.2078 13.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1119 -129.1033 -107.3588 2.6102 -4.4268 -11.9967

JOB |

Energies

Energy Value Units
SCF Done: -971.168660205 Eh

Energy Value Units
HF -971.1686602 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2462 -5.6289 1.1171 13.5241

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9129 -130.4087 -108.2345 2.2844 -4.5985 -12.1910

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